2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen

C26H27F2N5O3 — CID 142607928

IUPAC2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen
SMILES[H]/N=C/c1cc(N2C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]2c2ccccc2)ccc1Nc1ccc(=O)n(C)c1.[H][H]
InChIInChI=1S/C26H25F2N5O3.H2/c1-26(27,28)25(36)31-21-13-23(35)33(24(21)16-6-4-3-5-7-16)19-9-10-20(17(12-19)14-29)30-18-8-11-22(34)32(2)15-18;/h3-12,14-15,21,24,29-30H,13H2,1-2H3,(H,31,36);1H/b29-14+;/t21-,24+;/m1./s1
InChIKeyHSJSZJKVMWVQTK-WIRHGPERSA-N
MW495.53 g/mol
LogP3.99
Rot. Bonds7

About 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen

2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen (PubChem CID 142607928) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen
PubChem CID142607928
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen
SMILES[H]/N=C/c1cc(N2C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]2c2ccccc2)ccc1Nc1ccc(=O)n(C)c1.[H][H]
InChIInChI=1S/C26H25F2N5O3.H2/c1-26(27,28)25(36)31-21-13-23(35)33(24(21)16-6-4-3-5-7-16)19-9-10-20(17(12-19)14-29)30-18-8-11-22(34)32(2)15-18;/h3-12,14-15,21,24,29-30H,13H2,1-2H3,(H,31,36);1H/b29-14+;/t21-,24+;/m1./s1
InChIKeyHSJSZJKVMWVQTK-WIRHGPERSA-N
XLogP3.99
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]ethyl]pyridine-3-carboxamide
CID 124126383
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 16032491
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-oxo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1-phenylethyl]pyridine-3-carboxamide
CID 127050119
US11787780, Example 2
CID 167337319
N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3373035
N-(1-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 3889547
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 3935840
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 7686540
2-[2-oxo-4-(pyrrolidin-1-ylcarbonyl)quinolin-1(2H)-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17251158
N-methyl-2-oxo-1-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)-1,2-dihydroquinoline-4-carboxamide
CID 17251213
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[(6-oxo-1H-pyridin-3-yl)methylamino]benzamide
CID 10368183
5-[(3-fluorobenzoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 42755938

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen?
The IUPAC name of 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen (CID 142607928) is 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen.
What is the SMILES notation for 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen?
The canonical SMILES for 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen is [H]/N=C/c1cc(N2C(=O)C[C@@H](NC(=O)C(C)(F)F)[C@@H]2c2ccccc2)ccc1Nc1ccc(=O)n(C)c1.[H][H].
What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen?
The InChIKey is HSJSZJKVMWVQTK-WIRHGPERSA-N. The full InChI is InChI=1S/C26H25F2N5O3.H2/c1-26(27,28)25(36)31-21-13-23(35)33(24(21)16-6-4-3-5-7-16)19-9-10-20(17(12-19)14-29)30-18-8-11-22(34)32(2)15-18;/h3-12,14-15,21,24,29-30H,13H2,1-2H3,(H,31,36);1H/b29-14+;/t21-,24+;/m1./s1.
What are the key properties of 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen?
2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen has a molecular weight of 495.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S,3R)-1-[3-methanimidoyl-4-[(1-methyl-6-oxo-3-pyridinyl)amino]phenyl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;molecular hydrogen is sourced from PubChem (CID 142607928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).